3034026
  -OEChem-12022011403D

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    3.2686    2.0501    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3983   -0.6194   -0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0866   -1.5125   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    0.0013   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7413   -1.5742    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7371    2.7707   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3884   -0.1901   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15970

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NPSLCOWKFFNQKK-ZPSUVKRCSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](Cl)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,23,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
NPSLCOWKFFNQKK-ZPSUVKRCSA-N

> <FORMULA>
C21H25ClO5

> <MOLECULAR_WEIGHT>
392.88

> <EXACT_MASS>
392.1390516

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7838280331587313e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.505902239487384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aR,9bS,11aS)-5-chloro-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.782284966999999

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90112397919107

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57717838276134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329989118896315

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
102.13459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butropium

> <JCHEM_VEBER_RULE>
0

$$$$